CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185691_p0_t1 (2527484)

Formula C₁₅H₁₀F₂N₅O₃

MW 346.28

InChIKey RDBXBHGMIPGBGZ-VQNDGYFGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.49

logP 1.1272

PSA 107.78

MR 89.9675

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.55649

PM7_Total_Energy_ev -4725.49632

PM7_Electronic_Energy_ev -30428.24992

PM7_Dipole_Debye 19.12945

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -5.707

PM7_LUMO_Energy_ev 1.205

PM7_COSMO_Area_square_ang 330.19

PM7_COSMO_Volue_cubic_ang 357.51

PM7_Electron_Affinity_ev -1.205

PM7_Ionization_Energy_ev 5.707

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -2.251

PM7_Electronigativity_ev 2.251

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 0.7330730613425926

OPENEYE_Name 2-[[6-(2,4-dihydroimidazol-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoate

SMILES c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)[O-])F)F)N3CC=NC3

Canonical_SMILES O=C(c1ccc(nn1)N1CN=CC1)Nc1cc(F)c(cc1C(=O)O)F

InChI 1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-3,5-6H,4,7H2,(H,19,23)(H,24,25)/p-1/fC15H10F2N5O3/h19H/q-1

InChI_3D 1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-3,5-6H,4,7H2,(H,19,23)(H,24,25)

AuxInfo 1/1/N:1,2,11,14,3,4,15,5,7,8,9,6,10,13,12,24,25,18,20,16,17,19,23,21,22/E:(24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNO-OOFFHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;s5;s9;s11;;d9;d10s16;d11s15;s10s14s15;s6s13;s12;d12;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s20;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;3.6822,-1.7093,0;-3.4605,-.0037,0;-.8675,1.5026,0;2.7052,-1.4959,0;3.5191,-.0957,0;.8674,1.5126,0;1.7348,1.0051,0;4.1854,-.8435,0;2.6001,-.5012,0;-1.732,1.0001,0;-2.5923,-.4999,0;-4.3243,-.5074,0;-.8704,2.5026,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;3.8836,-2.1669,0;2.6512,-1.993,0;2.2052,-1.4952,0;3.2708,.3383,0;3.9249,.1964,0;-1.7306,.5001,0;

Duplicates CHEMBL5185691_p0_t1;CHEMBL5185691_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.sdf

Formula	C₁₅H₁₀F₂N₅O₃
MW	346.28
InChIKey	RDBXBHGMIPGBGZ-VQNDGYFGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.49
logP	1.1272
PSA	107.78
MR	89.9675
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.55649
PM7_Total_Energy_ev	-4725.49632
PM7_Electronic_Energy_ev	-30428.24992
PM7_Dipole_Debye	19.12945
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-5.707
PM7_LUMO_Energy_ev	1.205
PM7_COSMO_Area_square_ang	330.19
PM7_COSMO_Volue_cubic_ang	357.51
PM7_Electron_Affinity_ev	-1.205
PM7_Ionization_Energy_ev	5.707
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-2.251
PM7_Electronigativity_ev	2.251
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	0.7330730613425926
OPENEYE_Name	2-[[6-(2,4-dihydroimidazol-3-yl)pyridazine-3-carbonyl]amino]-4,5-difluoro-benzoate
SMILES	c1cc(nnc1C(=O)Nc2cc(c(cc2C(=O)[O-])F)F)N3CC=NC3
Canonical_SMILES	O=C(c1ccc(nn1)N1CN=CC1)Nc1cc(F)c(cc1C(=O)O)F
InChI	1/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-3,5-6H,4,7H2,(H,19,23)(H,24,25)/p-1/fC15H10F2N5O3/h19H/q-1
InChI_3D	1S/C15H11F2N5O3/c16-9-5-8(15(24)25)12(6-10(9)17)19-14(23)11-1-2-13(21-20-11)22-4-3-18-7-22/h1-3,5-6H,4,7H2,(H,19,23)(H,24,25)
AuxInfo	1/1/N:1,2,11,14,3,4,15,5,7,8,9,6,10,13,12,24,25,18,20,16,17,19,23,21,22/E:(24,25)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNNNNO-OOFFHHHHHHHHHH/rB:d1;;;d3;d4s5;s3;s4d7;s1;s2;;s5;s9;s11;;d9;d10s16;d11s15;s10s14s15;s6s13;s12;d12;d13;s7;s8;s1;s2;s3;s4;s11;s14;s14;s15;s15;s20;/rC:;.8674,-.4976,0;-4.3345,1.4901,0;-2.6039,2.5028,0;-3.4648,.9963,0;-2.5995,1.4976,0;-4.3389,2.4952,0;-3.4736,3.0067,0;0,1.0051,0;1.7348,0,0;3.6822,-1.7093,0;-3.4605,-.0037,0;-.8675,1.5026,0;2.7052,-1.4959,0;3.5191,-.0957,0;.8674,1.5126,0;1.7348,1.0051,0;4.1854,-.8435,0;2.6001,-.5012,0;-1.732,1.0001,0;-2.5923,-.4999,0;-4.3243,-.5074,0;-.8704,2.5026,0;-5.2085,2.9889,0;-3.4779,4.0067,0;-.4327,-.2506,0;.8674,-.9976,0;-4.7661,1.2376,0;-2.1712,2.7534,0;3.8836,-2.1669,0;2.6512,-1.993,0;2.2052,-1.4952,0;3.2708,.3383,0;3.9249,.1964,0;-1.7306,.5001,0;
Duplicates	CHEMBL5185691_p0_t1;CHEMBL5185691_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185691_p0_t1.sdf